[gmx-users] query regarding PMF calculation
jalemkul at vt.edu
Thu Nov 29 20:03:31 CET 2012
On 11/29/12 11:55 AM, Timir Hajari wrote:
> I am trying to calculate PMF using pull code by freezing two pull groups as
> I need to calculate PMF for a particular orientation. Is it meaning to use
> pull code in this condition(freezing two pull groups) ??
> I will wait for your helpful suggestions.
I don't see what the purpose is. If the two molecules are frozen, there is no
point in applying a restraint potential between them, since their positions are
(by definition) invariant based on the application of freezing.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users